SMILES stringlengths 6 302 | Name stringlengths 4 58 | Rep 1 float64 0.1 2.92 | Rep 2 float64 0.1 4.05 | Mean float64 0.11 3.49 | id stringlengths 12 12 | inchikey stringlengths 27 27 | pubchem_name stringlengths 4 325 ⌀ | pubchem_id float64 19 177M ⌀ | smiles stringlengths 6 438 | scaffold stringlengths 5 151 ⌀ | mwt float64 43 2.09k | clogp float64 -35.77 17.9 | tpsa float64 0 1.26k | is_train bool 1
class | is_test bool 1
class | is_validation bool 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1 | 4-METHOXY-4'-HYDROXY-DALBERGIONE | 1.0415 | 1.1245 | 1.083 | SCB-73605986 | DLCVFIMWFKVRTM-UHFFFAOYSA-N | dalbergione, 4-methoxy-4'-hydroxy- | 3,950,721 | C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1 | O=C1C=CC(=O)C(Cc2ccccc2)=C1 | 270.089209 | 2.2703 | 63.6 | true | false | false |
CCCCCCCCCCCCCCCC(=O)OCC(O)CO | 1-MONOPALMITIN | 1.0894 | 1.247 | 1.1682 | SCB-81810894 | QHZLMUACJMDIAE-UHFFFAOYSA-N | 1-monopalmitin | 14,900 | CCCCCCCCCCCCCCCC(=O)OCC(O)CO | null | 330.27701 | 4.3641 | 66.76 | true | false | false |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 | 10-HYDROXYCAMPTOTHECIN | 1.1802 | 0.97645 | 1.078325 | SCB-11248432 | HAWSQZCWOQZXHI-FQEVSTJZSA-N | hydroxycamptothecin | 97,226 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 | O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3 | 364.105922 | 1.7852 | 101.65 | true | false | false |
C[C@@H](N)[C@@H](O)c1ccccc1.Cl | 1S,2R-PHENYLPROPANOLAMINE HYDROCHLORIDE | 1.1119 | 1.0247 | 1.0683 | SCB-10525992 | DYWNLSQWJMTVGJ-PRCZDLBKSA-N | (1s,2r)-2-amino-1-phenylpropan-1-ol;hydron;chloride | 49,853,399 | C[C@@H](N)[C@@H](O)c1ccccc1.Cl | c1ccccc1 | 187.076392 | 1.489 | 46.25 | true | false | false |
CC(=O)c1ccc[nH]1 | 2-ACETYLPYRROLE | 0.99141 | 0.91784 | 0.954625 | SCB-34558021 | IGJQUJNPMOYEJY-UHFFFAOYSA-N | 2-acetylpyrrole | 14,079 | CC(=O)c1ccc[nH]1 | c1cc[nH]c1 | 109.052764 | 1.2173 | 32.86 | true | false | false |
COc1ccc(C(=O)O)c(O)c1OC | 2-HYDROXY-3,4-DIMETHOXYBENZOIC ACID | 1.0966 | 1.3274 | 1.212 | SCB-86391866 | CJFQIVAOBBTJCI-UHFFFAOYSA-N | 2-hydroxy-3,4-dimethoxybenzoic acid | 79,737 | COc1ccc(C(=O)O)c(O)c1OC | c1ccccc1 | 198.052823 | 1.1076 | 75.99 | true | false | false |
O=c1c2ccccc2oc2ccc(O)cc12 | 2-HYDROXYXANTHONE | 1.0162 | 1.1756 | 1.0959 | SCB-49055686 | WSACHQJPCNOREV-UHFFFAOYSA-N | 2-hydroxyxanthone | 74,708 | O=c1c2ccccc2oc2ccc(O)cc12 | O=c1c2ccccc2oc2ccccc12 | 212.047344 | 2.6518 | 50.44 | true | false | false |
COc1cc2c(cc1C=O)OCO2 | 2-METHOXY-4,5-METHYLENEDIOXYBENZALDEHYDE | 0.97578 | 0.97047 | 0.973125 | SCB-89094709 | NCIYDDIPUGCVKX-UHFFFAOYSA-N | 1,3-benzodioxole-5-carboxaldehyde, 6-methoxy- | 601,861 | COc1cc2c(cc1C=O)OCO2 | c1ccc2c(c1)OCO2 | 180.042259 | 1.2364 | 44.76 | true | false | false |
COc1c(O)cccc1O | 2-METHOXYRESORCINOL | 1.0627 | 0.94618 | 1.00444 | SCB-73886776 | QFYYAIBEHOEZKC-UHFFFAOYSA-N | 2-methoxyresorcinol | 121,805 | COc1c(O)cccc1O | c1ccccc1 | 140.047344 | 1.1064 | 49.69 | true | false | false |
Oc1ccnc(S)n1 | 2-THIOURACIL | 0.99259 | 0.99591 | 0.99425 | SCB-33306764 | ZEMGGZBWXRYJHK-UHFFFAOYSA-N | thiouracil | 1,269,845 | Oc1ccnc(S)n1 | c1cncnc1 | 128.004434 | 0.4709 | 46.01 | true | false | false |
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 | 2,4-DINITROPHENOL | 0.71714 | 0.69101 | 0.704075 | SCB-10955155 | UFBJCMHMOXMLKC-UHFFFAOYSA-N | 2,4-dinitrophenol | 1,493 | O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 | c1ccccc1 | 184.012021 | 1.2086 | 106.51 | true | false | false |
O=C(/C=C/c1ccc(O)cc1)c1ccccc1O | 2',4-DIHYDROXYCHALCONE | 0.88214 | 0.83519 | 0.858665 | SCB-24937372 | FGPJTMCJNPRZGF-UHFFFAOYSA-N | 2'-4-dihydroxychalcone | 25,861 | O=C(/C=C/c1ccc(O)cc1)c1ccccc1O | O=C(/C=C/c1ccccc1)c1ccccc1 | 240.078644 | 2.9939 | 57.53 | true | false | false |
COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 | 2',4'-DIHYDROXY-4-METHOXYCHALCONE | 1.0343 | 1.0423 | 1.0383 | SCB-19970211 | ADRQFDIWPRFKSP-UHFFFAOYSA-N | 2a(2),4a(2)-dihydroxy-4-methoxychalcone | 166,795 | COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 270.089209 | 3.0025 | 66.76 | true | false | false |
O=C(/C=C/c1ccccc1)c1ccc(O)cc1O | 2',4'-DIHYDROXYCHALCONE | 0.84379 | 0.92657 | 0.88518 | SCB-56310019 | JUMSUVHHUVPSOY-UHFFFAOYSA-N | 2-propen-1-one, 1-(2,4-dihydroxyphenyl)-3-phenyl- | 344,530 | O=C(/C=C/c1ccccc1)c1ccc(O)cc1O | O=C(/C=C/c1ccccc1)c1ccccc1 | 240.078644 | 2.9939 | 57.53 | true | false | false |
COc1ccc(/C=C/C(=O)c2cc(O)ccc2O)cc1 | 2',5'-DIHYDROXY-4-METHOXYCHALCONE | 1.0456 | 1.0832 | 1.0644 | SCB-66475999 | FUQGIYDZGLORRC-UHFFFAOYSA-N | cid 240469 | 240,469 | COc1ccc(/C=C/C(=O)c2cc(O)ccc2O)cc1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 270.089209 | 3.0025 | 66.76 | true | false | false |
N#CCCN.O=C(O)/C=C/C(=O)O | 3-AMINOPROPIONITRILE FUMARATE | 0.95253 | 0.91986 | 0.936195 | SCB-35200973 | NYPGBHKJFKQTIY-UHFFFAOYSA-N | cid 9610 | 9,610 | N#CCCN.O=C(O)/C=C/C(=O)O | null | 186.064057 | -0.42942 | 124.41 | true | false | false |
CC(=O)O[C@H]1C[C@@H](O)C(C)(C)C2C[C@@H](OC(C)=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5OC543)[C@]21C | 3-DEACETYLKHIVORIN | 1.0457 | 0.95996 | 1.00283 | SCB-89416114 | PDKGFQJSCXMICA-GBOCIRNBSA-N | [(1s,7s,8s,12s,13s,15r,19r)-13-acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate | 6,708,634 | CC(=O)O[C@H]1C[C@@H](O)C(C)(C)C2C[C@@H](OC(C)=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5OC543)[C@]21C | O=C1O[C@@H](c2ccoc2)C2CCC3C4CCCCC4CCC3C23OC13 | 544.267233 | 4.1181 | 124.8 | true | false | false |
O=c1c(O)c(-c2ccccc2)oc2ccccc12 | 3-HYDROXYFLAVONE | 0.87379 | 1.0517 | 0.962745 | SCB-42666241 | HVQAJTFOCKOKIN-UHFFFAOYSA-N | flavonol | 11,349 | O=c1c(O)c(-c2ccccc2)oc2ccccc12 | O=c1cc(-c2ccccc2)oc2ccccc12 | 238.062994 | 3.1656 | 50.44 | true | false | false |
COc1cccc(O)c1O | 3-METHOXYCATECHOL | 0.90019 | 0.98082 | 0.940505 | SCB-24285550 | LPYUENQFPVNPHY-UHFFFAOYSA-N | 3-methoxycatechol | 13,622 | COc1cccc(O)c1O | c1ccccc1 | 140.047344 | 1.1064 | 49.69 | true | false | false |
COc1cc(C=O)cc(OC)c1OC | 3,4,5-TRIMETHOXYBENZALDEHYDE | 0.98444 | 1.0013 | 0.99287 | SCB-50593492 | OPHQOIGEOHXOGX-UHFFFAOYSA-N | 3,4,5-trimethoxybenzaldehyde | 6,858 | COc1cc(C=O)cc(OC)c1OC | c1ccccc1 | 196.073559 | 1.5249 | 44.76 | true | false | false |
O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12 | 3,4'-DIHYDROXYFLAVONE | 1.1969 | 1.3146 | 1.25575 | SCB-16228121 | GPGOCTLAUAHUQO-UHFFFAOYSA-N | 3,4'-dihydroxyflavone | 688,715 | O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12 | O=c1cc(-c2ccccc2)oc2ccccc12 | 254.057909 | 2.8712 | 70.67 | true | false | false |
COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1 | 3,4',5,6,7-PENTAMETHOXYFLAVONE | 0.95417 | 1.06 | 1.007085 | SCB-10579401 | OWNRDLYPIYHOQK-UHFFFAOYSA-N | 3,4',5,6,7-pentamethoxyflavone | 521,171 | COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1 | O=c1cc(-c2ccccc2)oc2ccccc12 | 372.120903 | 3.503 | 76.36 | true | false | false |
O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12 | 3,5-DIHYDROXYFLAVONE | 1.0498 | 1.0837 | 1.06675 | SCB-97382133 | QHYWQIVTVQAKQF-UHFFFAOYSA-N | 3,5-dihydroxyflavone | 5,393,151 | O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12 | O=c1cc(-c2ccccc2)oc2ccccc12 | 254.057909 | 2.8712 | 70.67 | true | false | false |
O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12 | 3,7-DIHYDROXYFLAVONE | 1.0391 | 0.88492 | 0.96201 | SCB-21870030 | UWQJWDYDYIJWKY-UHFFFAOYSA-N | 3,7-dihydroxyflavone | 5,393,152 | O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12 | O=c1cc(-c2ccccc2)oc2ccccc12 | 254.057909 | 2.8712 | 70.67 | true | false | false |
COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1 | 3,7-DIMETHOXYFLAVONE | 0.78035 | 1.0982 | 0.939275 | SCB-11507096 | CNDZOPXQZSXGSK-UHFFFAOYSA-N | 3,7-dimethoxyflavone | 688,664 | COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1 | O=c1cc(-c2ccccc2)oc2ccccc12 | 282.089209 | 3.4772 | 48.67 | true | false | false |
O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12 | 3',6-DIHYDROXYFLAVONE | 0.75648 | 1.0373 | 0.89689 | SCB-70934771 | YHLLABKHTFWHSZ-UHFFFAOYSA-N | 6,3'-dihydroxyflavone | 688,662 | O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12 | O=c1cc(-c2ccccc2)oc2ccccc12 | 254.057909 | 2.8712 | 70.67 | true | false | false |
CC(=O)O[C@@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC23)C1(C)C | 3alpha-ACETOXYDIHYDRODEOXYGEDUNIN | 0.91099 | 1.0018 | 0.956395 | SCB-34586512 | HNFPPWVGLWDXQQ-FJPSVTAHSA-N | 3alpha-acetoxydihydrodeoxygedunin | 6,708,514 | CC(=O)O[C@@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC23)C1(C)C | O=C1C=C2C3CCC4CCCCC4C3CCC2[C@H](c2ccoc2)O1 | 512.277404 | 5.9361 | 92.04 | true | false | false |
CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@]3(C)C2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]423)C1(C)C | 3beta-ACETOXYDEOXODIHYDROGEDUNIN | 0.91475 | 0.82062 | 0.867685 | SCB-66774034 | LCTHKUJMKQOYDY-ZYIGBFDLSA-N | 3beta-acetoxydeoxodihydrogedunin | 6,708,506 | CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@]3(C)C2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]423)C1(C)C | O=C1O[C@@H](c2ccoc2)C2CCC3C4CCCCC4CCC3[C@]23O[C@H]13 | 528.272318 | 5.1473 | 104.57 | true | false | false |
CC(CCC(=O)O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C | 3beta-HYDROXYCHOL-5-ENIC ACID | 1.0197 | 0.73905 | 0.879375 | SCB-87797181 | HIAJCGFYHIANNA-YZVLTLOFSA-N | 4-[(3s,10r,13r,17r)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid | 6,710,758 | CC(CCC(=O)O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C | C1=C2CCCCC2C2CCC3CCCC3C2C1 | 374.282095 | 5.4272 | 57.53 | true | false | false |
CC(=O)O[C@@H]1CC2C(C)(CC[C@H](O)C2(C)C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C21C | 3beta-HYDROXYDEOXODIHYDRODEOXYGEDUNIN | 1.0379 | 0.8518 | 0.94485 | SCB-80899107 | FJIIOEQLAAKWEL-VISHRWGOSA-N | 3beta-hydroxydeoxodihydrodeoxygedunin | 6,708,758 | CC(=O)O[C@@H]1CC2C(C)(CC[C@H](O)C2(C)C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C21C | O=C1C=C2C3CCC4CCCCC4C3CCC2[C@H](c2ccoc2)O1 | 470.266839 | 5.3653 | 85.97 | true | false | false |
CC(=O)Oc1ccc(O)cc1 | 4-ACETOXYPHENOL | 0.8929 | 0.9458 | 0.91935 | SCB-11322636 | HBMCQTHGYMTCOF-UHFFFAOYSA-N | 4-hydroxyphenyl acetate | 96,009 | CC(=O)Oc1ccc(O)cc1 | c1ccccc1 | 152.047344 | 1.3175 | 46.53 | true | false | false |
COc1ccc(C=O)cc1 | 4-ANISALDEHYDE | 1.0887 | 0.95376 | 1.02123 | SCB-96904409 | ZRSNZINYAWTAHE-UHFFFAOYSA-N | 4-methoxybenzaldehyde | 31,244 | COc1ccc(C=O)cc1 | c1ccccc1 | 136.052429 | 1.5077 | 26.3 | true | false | false |
Cc1cc(O)cc(=O)o1 | 4-HYDROXY-6-METHYLPYRAN-2-ONE | 1.087 | 1.1995 | 1.14325 | SCB-47807370 | NSYSSMYQPLSPOD-UHFFFAOYSA-N | 4-hydroxy-6-methyl-2-pyrone | 54,675,757 | Cc1cc(O)cc(=O)o1 | O=c1cccco1 | 126.031694 | 0.65382 | 50.44 | true | false | false |
O=C(/C=C/c1ccc(O)cc1)c1ccccc1 | 4-HYDROXYCHALCONE | 0.77955 | 0.94796 | 0.863755 | SCB-79904295 | PWWCDTYUYPOAIU-UHFFFAOYSA-N | 3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one | 89,340 | O=C(/C=C/c1ccc(O)cc1)c1ccccc1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 224.08373 | 3.2883 | 37.3 | true | false | false |
COc1ccc(/C=C/C(=O)c2ccccc2)cc1 | 4-METHOXYCHALCONE | 0.90807 | 0.87487 | 0.89147 | SCB-37995730 | XUFXKBJMCRJATM-UHFFFAOYSA-N | phenyl p-methoxystyryl ketone | 94,197 | COc1ccc(/C=C/C(=O)c2ccccc2)cc1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 238.09938 | 3.5913 | 26.3 | true | false | false |
C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1 | 4-METHOXYDALBERGIONE | 1.016 | 1.0832 | 1.0496 | SCB-58548800 | RGSUZUQISVAJJF-UHFFFAOYSA-N | 4-methoxydalbergione | 99,926 | C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1 | O=C1C=CC(=O)C(Cc2ccccc2)=C1 | 254.094294 | 2.5647 | 43.37 | true | false | false |
Cc1cc(=O)oc2c(O)c(O)ccc12 | 4-METHYLDAPHNETIN | 0.9406 | 0.90702 | 0.92381 | SCB-10953465 | NWQBYMPNIJXFNQ-UHFFFAOYSA-N | 7,8-dihydroxy-4-methylcoumarin | 5,355,836 | Cc1cc(=O)oc2c(O)c(O)ccc12 | O=c1ccc2ccccc2o1 | 192.042259 | 1.51262 | 70.67 | true | false | false |
Cc1cc(=O)oc2cc(O)c(O)cc12 | 4-METHYLESCULETIN | 0.9283 | 0.94641 | 0.937355 | SCB-24179546 | KVOJTUXGYQVLAJ-UHFFFAOYSA-N | 4-methylesculetin | 5,319,502 | Cc1cc(=O)oc2cc(O)c(O)cc12 | O=c1ccc2ccccc2o1 | 192.042259 | 1.51262 | 70.67 | true | false | false |
Cc1c[nH]cn1 | 4-METHYLIMIDAZOLE | 0.90829 | 0.88804 | 0.898165 | SCB-56616750 | XLSZMDLNRCVEIJ-UHFFFAOYSA-N | 4-methylimidazole | 13,195 | Cc1c[nH]cn1 | c1c[nH]cn1 | 82.053098 | 0.71812 | 28.68 | true | false | false |
O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O | 4-NAPHTHALIMIDOBUTYRIC ACID | 0.97344 | 1.1444 | 1.05892 | SCB-57131165 | ZHXRDXTYPCPBTI-UHFFFAOYSA-N | virstatin | 145,949 | O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O | O=C1NC(=O)c2cccc3cccc1c23 | 283.084458 | 2.3006 | 74.68 | true | false | false |
CCCCCCCCCc1ccc(O)cc1 | 4-NONYLPHENOL | 1.2382 | 1.1278 | 1.183 | SCB-11066313 | IGFHQQFPSIBGKE-UHFFFAOYSA-N | 4-nonylphenol | 1,752 | CCCCCCCCCc1ccc(O)cc1 | c1ccccc1 | 220.182715 | 4.6853 | 20.23 | true | false | false |
C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1 | 4,4'-DIMETHOXYDALBERGIONE | 0.91686 | 0.99036 | 0.95361 | SCB-11358626 | FSNITHOUQGJHTR-UHFFFAOYSA-N | 4,4'-dimethoxydalbergione | 364,106 | C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1 | O=C1C=CC(=O)C(Cc2ccccc2)=C1 | 284.104859 | 2.5733 | 52.6 | true | false | false |
O=C(/C=C/c1ccccc1)c1ccc(O)cc1 | 4'-HYDROXYCHALCONE | 0.87486 | 0.90126 | 0.88806 | SCB-10417842 | UAHGNXFYLAJDIN-UHFFFAOYSA-N | 1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one | 94,240 | O=C(/C=C/c1ccccc1)c1ccc(O)cc1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 224.08373 | 3.2883 | 37.3 | true | false | false |
COc1ccc(C(=O)/C=C/c2ccccc2)cc1 | 4'-METHOXYCHALCONE | 0.8536 | 0.92319 | 0.888395 | SCB-43007076 | KJHHAPASNNVTSN-UHFFFAOYSA-N | ccris 2231 | 92,853 | COc1ccc(C(=O)/C=C/c2ccccc2)cc1 | O=C(/C=C/c1ccccc1)c1ccccc1 | 238.09938 | 3.5913 | 26.3 | true | false | false |
COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 | 4'-METHOXYFLAVONE | 0.87478 | 0.97626 | 0.92552 | SCB-11176230 | OMICQBVLCVRFGN-UHFFFAOYSA-N | 4'-methoxyflavone | 77,793 | COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 | O=c1cc(-c2ccccc2)oc2ccccc12 | 252.078644 | 3.4686 | 39.44 | true | false | false |
COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(OC)c3o2)c(OC)c1 | 5-HYDROXY-2',4',7,8-TETRAMETHOXYFLAVONE | 1.048 | 1.3181 | 1.18305 | SCB-43722904 | AHUAGKUYEMQHTH-UHFFFAOYSA-N | 2-(2,4-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxyflavone | 14,307,943 | COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(OC)c3o2)c(OC)c1 | O=c1cc(-c2ccccc2)oc2ccccc12 | 358.105253 | 3.2 | 87.36 | true | false | false |
COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1 | 5,2'-DIMETHOXYFLAVONE | 1.1647 | 1.2829 | 1.2238 | SCB-12686380 | QNKIRTADURZGPG-UHFFFAOYSA-N | 5,2'-dimethoxyflavone | 688,667 | COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1 | O=c1cc(-c2ccccc2)oc2ccccc12 | 282.089209 | 3.4772 | 48.67 | true | false | false |
COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1 | 5,4'-DIMETHOXY-7-HYDROXYISOFLAVONE | 1.003 | 1.0473 | 1.02515 | SCB-48474999 | JQQULYXWXRNRAX-UHFFFAOYSA-N | 5-o-methylbiochanin a | 14,308,334 | COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1 | O=c1c(-c2ccccc2)coc2ccccc12 | 298.084124 | 3.1828 | 68.9 | true | false | false |
COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1 | 5,7,4'-TRIMETHOXYFLAVONE | 1.1084 | 0.94477 | 1.026585 | SCB-73061467 | ZXJJBDHPUHUUHD-UHFFFAOYSA-N | 5,7,4'-trimethoxyflavone | 79,730 | COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1 | O=c1cc(-c2ccccc2)oc2ccccc12 | 312.099774 | 3.4858 | 57.9 | true | false | false |
COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1 | 5,7,4'-TRIMETHOXYISOFLAVONE | 1.0509 | 1.1334 | 1.09215 | SCB-19172416 | PVVORTURQPBPEQ-UHFFFAOYSA-N | 4',5,7-trimethoxyisoflavone | 136,420 | COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1 | O=c1c(-c2ccccc2)coc2ccccc12 | 312.099774 | 3.4858 | 57.9 | true | false | false |
CC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C | 5alpha-CHOLESTANOL | 1.0717 | 1.0743 | 1.073 | SCB-79748886 | QYIXCDOBOSTCEI-ONUATZFWSA-N | (3s,5s,10s,13r)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-ol | 6,710,664 | CC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C | C1CC2CCC3C(CC[C@H]4CCCCC34)C2C1 | 388.370516 | 7.4686 | 20.23 | true | false | false |
O=c1cc(-c2ccccc2)oc2ccc(O)cc12 | 6-HYDROXYFLAVONE | 0.82066 | 0.97696 | 0.89881 | SCB-82313164 | GPZYYYGYCRFPBU-UHFFFAOYSA-N | 6-hydroxyflavone | 72,279 | O=c1cc(-c2ccccc2)oc2ccc(O)cc12 | O=c1cc(-c2ccccc2)oc2ccccc12 | 238.062994 | 3.1656 | 50.44 | true | false | false |
O=c1cc(-c2ccccc2O)oc2ccc(O)cc12 | 6,2'-DIHYDROXYFLAVONE | 1.0405 | 0.96089 | 1.000695 | SCB-21718088 | YCGXYGWBHFKQHY-UHFFFAOYSA-N | 6,2'-dihydroxyflavone | 688,661 | O=c1cc(-c2ccccc2O)oc2ccc(O)cc12 | O=c1cc(-c2ccccc2)oc2ccccc12 | 254.057909 | 2.8712 | 70.67 | true | false | false |
COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1 | 6,3'-DIMETHOXYFLAVONE | 0.96175 | 0.90703 | 0.93439 | SCB-41768657 | LLLIKVGWTVPYAL-UHFFFAOYSA-N | 6,3'-dimethoxyflavone | 676,293 | COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1 | O=c1cc(-c2ccccc2)oc2ccccc12 | 282.089209 | 3.4772 | 48.67 | true | false | false |
O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12 | 6,4'-DIHYDROXYFLAVONE | 1.0577 | 1.025 | 1.04135 | SCB-48658397 | FFULTBKXWHYHFQ-UHFFFAOYSA-N | 4',6-dihydroxyflavone | 182,362 | O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12 | O=c1cc(-c2ccccc2)oc2ccccc12 | 254.057909 | 2.8712 | 70.67 | true | false | false |
CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]21C | 7-DEACETYLKHIVORIN | 1.1873 | 1.1267 | 1.157 | SCB-21404456 | MRMHZWKIOFZZID-WNXWNNQMSA-N | 7-deacetylkhivorin | 6,708,579 | CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]21C | O=C1O[C@@H](c2ccoc2)C2CCC3C4CCCCC4CCC3[C@]23O[C@H]13 | 544.267233 | 4.1181 | 124.8 | true | false | false |
O=c1cc(-c2ccccc2)oc2cc(O)ccc12 | 7-HYDROXYFLAVONE | 1.065 | 1.0589 | 1.06195 | SCB-89935338 | MQGPSCMMNJKMHQ-UHFFFAOYSA-N | 7-hydroxyflavone | 5,281,894 | O=c1cc(-c2ccccc2)oc2cc(O)ccc12 | O=c1cc(-c2ccccc2)oc2ccccc12 | 238.062994 | 3.1656 | 50.44 | true | false | false |
COc1ccc2c(=O)ccoc2c1 | 7-METHOXYCHROMONE | 1.1283 | 1.1251 | 1.1267 | SCB-74350411 | ZIPLCYUNFCYCCT-UHFFFAOYSA-N | 7-methoxy-4h-chromen-4-one | 600,605 | COc1ccc2c(=O)ccoc2c1 | O=c1ccoc2ccccc12 | 176.047344 | 1.8016 | 39.44 | true | false | false |
O=c1cc(-c2ccccc2O)oc2cc(O)ccc12 | 7,2'-DIHYDROXYFLAVONE | 1.0751 | 1.0512 | 1.06315 | SCB-50859752 | NUGPQONICGTVNA-UHFFFAOYSA-N | 7,2'-dihydroxyflavone | 5,391,149 | O=c1cc(-c2ccccc2O)oc2cc(O)ccc12 | O=c1cc(-c2ccccc2)oc2ccccc12 | 254.057909 | 2.8712 | 70.67 | true | false | false |
COc1ccc2c(=O)cc(-c3ccccc3OC)oc2c1 | 7,2'-DIMETHOXYFLAVONE | 1.0831 | 1.3247 | 1.2039 | SCB-24159397 | WVWDHKIZBHIGJE-UHFFFAOYSA-N | 7,2'-dimethoxyflavone | 688,671 | COc1ccc2c(=O)cc(-c3ccccc3OC)oc2c1 | O=c1cc(-c2ccccc2)oc2ccccc12 | 282.089209 | 3.4772 | 48.67 | true | false | false |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 | 7,4'-DIHYDROXYFLAVONE | 1.0701 | 1.0831 | 1.0766 | SCB-44265614 | LCAWNFIFMLXZPQ-UHFFFAOYSA-N | 7,4'-dihydroxyflavone | 5,282,073 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 | O=c1cc(-c2ccccc2)oc2ccccc12 | 254.057909 | 2.8712 | 70.67 | true | false | false |
COc1ccc(-c2coc3cc(OC)ccc3c2=O)c(O)c1 | 7,4'-DIMETHOXY-2'-HYDROXY-ISOFLAVONE | 0.95834 | 0.98581 | 0.972075 | SCB-31874702 | ZQOPJNNVXTYJMC-UHFFFAOYSA-N | 4',7-dimethoxy-2'-isoflavonol | 643,008 | COc1ccc(-c2coc3cc(OC)ccc3c2=O)c(O)c1 | O=c1c(-c2ccccc2)coc2ccccc12 | 298.084124 | 3.1828 | 68.9 | true | false | false |
COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1 | 7,4'-DIMETHOXYISOFLAVONE | 1.015 | 1.1245 | 1.06975 | SCB-47204347 | LPNBCGIVZXHHHO-UHFFFAOYSA-N | 4',7-dimethoxyisoflavone | 136,419 | COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1 | O=c1c(-c2ccccc2)coc2ccccc12 | 282.089209 | 3.4772 | 48.67 | true | false | false |
O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 | 7,8-DIHYDROXYFLAVONE | 0.83726 | 0.95884 | 0.89805 | SCB-37041870 | COCYGNDCWFKTMF-UHFFFAOYSA-N | 7,8-dihydroxyflavone | 1,880 | O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 | O=c1cc(-c2ccccc2)oc2ccccc12 | 254.057909 | 2.8712 | 70.67 | true | false | false |
COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC | 7,8-DIMETHOXYFLAVONE | 1.027 | 1.2942 | 1.1606 | SCB-84043398 | KJRQQECDVUXBCO-UHFFFAOYSA-N | 7,8-dimethoxyflavone | 689,014 | COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC | O=c1cc(-c2ccccc2)oc2ccccc12 | 282.089209 | 3.4772 | 48.67 | true | false | false |
CC1(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@](C)(C2=O)[C@H]1CC(=O)O | 8-HYDROXYCARAPINIC ACID | 0.80631 | 0.96629 | 0.8863 | SCB-13628493 | UKTUQKGXNWDYAI-VBIPTOAJSA-N | 2-[(1r,5r,6r,11s,13s,16s)-6-(furan-3-yl)-11-hydroxy-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-16-yl]acetic acid | 168,322,698 | CC1(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@](C)(C2=O)[C@H]1CC(=O)O | O=C1C=C2C3C[C@H]4C(=O)CCC(C4=O)C3CCC2[C@H](c2ccoc2)O1 | 470.194068 | 3.2464 | 131.11 | true | false | false |
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC3C[C@H](OC)C(O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | ABAMECTIN (avermectin B1a shown) | 0.74844 | 0.9107 | 0.82957 | SCB-21129680 | RRZXIRBKKLTSOM-BEQYTDCESA-N | abamectin (avermectin b1a shown) | 6,708,474 | CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC3C[C@H](OC)C(O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | O=C1O[C@H]2C[C@@H](CC=C[C@@H](OC3CCC(O[C@H]4CCCCO4)CO3)C/C=C/C=C3\CO[C@@H]4CC=C[C@@H]1C34)O[C@@]1(C=CCCO1)C2 | 872.492207 | 5.3774 | 170.06 | true | false | false |
CNC(Cc1c[nH]c2ccccc12)C(=O)O | ABRINE (L) | 0.89614 | 0.94297 | 0.919555 | SCB-82115822 | CZCIKBSVHDNIDH-UHFFFAOYSA-N | 3-(1h-indol-3-yl)-2-(methylazaniumyl)propanoate | 25,200,727 | CNC(Cc1c[nH]c2ccccc12)C(=O)O | c1ccc2[nH]ccc2c1 | 218.105528 | 1.383 | 65.12 | true | false | false |
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 | ACACETIN | 1.3517 | 1.082 | 1.21685 | SCB-61873189 | DANYIYRPLHHOCZ-UHFFFAOYSA-N | acacetin | 5,280,442 | COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 | O=c1cc(-c2ccccc2)oc2ccccc12 | 284.068473 | 2.8798 | 79.9 | true | false | false |
CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2] | ACAMPROSATE CALCIUM | 1.0699 | 1.1972 | 1.13355 | SCB-70624773 | BUVGWDNTAWHSKI-UHFFFAOYSA-L | acamprosate calcium, >=98% (hplc), powder | 71,311,775 | CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2] | null | 400.028699 | -2.2652 | 172.6 | true | false | false |
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl | ACEBUTOLOL HYDROCHLORIDE | 0.96087 | 1.1643 | 1.062585 | SCB-68839502 | KTUFKADDDORSSI-UHFFFAOYSA-N | n-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydron;chloride | 657,184 | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl | c1ccccc1 | 372.181585 | 2.7873 | 87.66 | true | false | false |
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1.Cl | ACECAINIDE HYDROCHLORIDE | 0.95018 | 1.467 | 1.20859 | SCB-41398678 | IYEWBJUCJHKLHD-UHFFFAOYSA-N | 4-acetamido-n-[2-(diethylamino)ethyl]benzamide;hydron;chloride | 67,108,272 | CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1.Cl | c1ccccc1 | 313.155705 | 2.1384 | 61.44 | true | false | false |
O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | ACECLOFENAC | 1.0908 | 0.9697 | 1.03025 | SCB-36619872 | MNIPYSSQXLZQLJ-UHFFFAOYSA-N | aceclofenac | 71,771 | O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | c1ccc(Nc2ccccc2)cc1 | 353.022163 | 3.9073 | 75.63 | true | false | false |
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 | ACEDAPSONE | 0.93625 | 1.3047 | 1.120475 | SCB-86123539 | AMTPYFGPPVFBBI-UHFFFAOYSA-N | acedapsone | 6,477 | CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 | O=S(=O)(c1ccccc1)c1ccccc1 | 332.083078 | 2.4362 | 92.34 | true | false | false |
CC(=O)Nc1ccc(C(=O)O)cc1 | ACEDOBEN | 1.1451 | 1.003 | 1.07405 | SCB-68922618 | QCXJEYYXVJIFCE-UHFFFAOYSA-N | p-acetamidobenzoic acid | 19,266 | CC(=O)Nc1ccc(C(=O)O)cc1 | c1ccccc1 | 179.058243 | 1.3432 | 66.4 | true | false | false |
Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O | ACEFYLLINE | 0.97685 | 1.0632 | 1.020025 | SCB-34564053 | HCYFGRCYSCXKNQ-UHFFFAOYSA-N | acefylline | 69,550 | Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O | O=c1[nH]c(=O)c2[nH]cnc2[nH]1 | 238.070205 | -1.4817 | 99.12 | true | false | false |
CC(=O)N[C@@H](CCC(N)=O)C(=O)O | ACEGLUTAMIDE | 0.97605 | 0.95942 | 0.967735 | SCB-21532680 | KSMRODHGGIIXDV-YFKPBYRVSA-N | aceglutamide | 182,230 | CC(=O)N[C@@H](CCC(N)=O)C(=O)O | null | 188.079707 | -1.1588 | 109.49 | true | false | false |
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | ACEMETACIN | 1.2182 | 1.2522 | 1.2352 | SCB-68924188 | FSQKKOOTNAMONP-UHFFFAOYSA-N | acemetacin | 1,981 | COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | O=C(c1ccccc1)n1ccc2ccccc21 | 415.082265 | 3.47052 | 94.83 | true | false | false |
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | ACENEURAMIC ACID | 0.94974 | 0.94239 | 0.946065 | SCB-58430246 | SQVRNKJHWKZAKO-PFQGKNLYSA-N | n-acetyl-beta-neuraminic acid | 445,063 | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O | C1CCOCC1 | 309.105981 | -3.8718 | 176.78 | true | false | false |
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O | ACEPROMAZINE MALEATE | 0.84049 | 0.8043 | 0.822395 | SCB-72535110 | FQRHOOHLUYHMGG-UHFFFAOYSA-N | 3-(2-acetylphenothiazin-10-yl)propyl-dimethylazanium;4-hydroxy-4-oxobut-2-enoate | 74,895,434 | CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O | c1ccc2c(c1)Nc1ccccc1S2 | 442.156243 | 4.1554 | 98.15 | true | false | false |
CC(=O)Nc1ccc(O)cc1 | ACETAMINOPHEN | 0.98619 | 1.0325 | 1.009345 | SCB-40270045 | RZVAJINKPMORJF-UHFFFAOYSA-N | acetaminophen | 1,983 | CC(=O)Nc1ccc(O)cc1 | c1ccccc1 | 151.063329 | 1.3506 | 49.33 | true | false | false |
CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1 | ACETAMINOSALOL | 1.1262 | 1.3939 | 1.26005 | SCB-71872805 | TWIIVLKQFJBFPW-UHFFFAOYSA-N | acetaminosalol | 1,984 | CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1 | O=C(Oc1ccccc1)c1ccccc1 | 271.084458 | 2.5698 | 75.63 | true | false | false |
CC(=O)Nc1ccccc1 | ACETANILIDE | 0.94974 | 0.91957 | 0.934655 | SCB-63994574 | FZERHIULMFGESH-UHFFFAOYSA-N | acetanilide | 904 | CC(=O)Nc1ccccc1 | c1ccccc1 | 135.068414 | 1.645 | 29.1 | true | false | false |
CC(=O)Nc1cc([As](=O)(O)O)ccc1O | ACETARSOL | 1.0772 | 1.0536 | 1.0654 | SCB-36938270 | ODFJOVXVLFUVNQ-UHFFFAOYSA-N | acetarsol | 1,985 | CC(=O)Nc1cc([As](=O)(O)O)ccc1O | c1ccccc1 | 274.977494 | -1.0884 | 106.86 | true | false | false |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | ACETAZOLAMIDE | 1.0962 | 0.91893 | 1.007565 | SCB-63743403 | BZKPWHYZMXOIDC-UHFFFAOYSA-N | acetazolamide | 1,986 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | c1nncs1 | 221.988132 | -0.8561 | 115.04 | true | false | false |
CC(=O)NO | ACETOHYDROXAMIC ACID | 1.1412 | 1.0831 | 1.11215 | SCB-16065141 | RRUDCFGSUDOHDG-UHFFFAOYSA-N | acetohydroxamic acid | 1,990 | CC(=O)NO | null | 75.032028 | -0.4883 | 49.33 | true | false | false |
CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O | ACETOPHENAZINE MALEATE | 0.97423 | 0.88476 | 0.929495 | SCB-61514603 | JVMBOHDUHCHGOE-UHFFFAOYSA-N | but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone | 21,941 | CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 | 527.209007 | 3.2037 | 121.62 | true | false | false |
COc1cc(C(C)=O)cc(OC)c1O | ACETOSYRINGONE | 0.91798 | 1.1263 | 1.02214 | SCB-11172281 | OJOBTAOGJIWAGB-UHFFFAOYSA-N | acetosyringone | 17,198 | COc1cc(C(C)=O)cc(OC)c1O | c1ccccc1 | 196.073559 | 1.612 | 55.76 | true | false | false |
CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I | ACETRIAZOIC ACID | 1.0951 | 1.0129 | 1.054 | SCB-48407693 | GNOGSFBXBWBTIG-UHFFFAOYSA-N | acetrizoic acid | 6,806 | CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I | c1ccccc1 | 556.748187 | 3.157 | 66.4 | true | false | false |
COc1cc(C)c(C(=O)O)c(OC(C)=O)c1 | ACETYL EVERNINIC ACID | 1.1921 | 1.307 | 1.24955 | SCB-16120610 | URQLZJHAKAZWEI-UHFFFAOYSA-N | 2-acetyloxy-4-methoxy-6-methylbenzoic acid | 121,219,704 | COc1cc(C)c(C(=O)O)c(OC(C)=O)c1 | c1ccccc1 | 224.068473 | 1.62712 | 72.83 | true | false | false |
CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 | ACETYL HYMETOCHROME | 0.91816 | 0.87005 | 0.894105 | SCB-66727207 | HXVZGASCDAGAPS-UHFFFAOYSA-N | 4-methylumbelliferyl acetate | 366 | CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 | O=c1ccc2ccccc2o1 | 218.057909 | 2.02672 | 56.51 | true | false | false |
CC(=O)OC(CC(=O)O)[N+](C)(C)C.[Cl-] | ACETYLCARNITINE | 0.92853 | 1.3154 | 1.121965 | SCB-58719504 | IUAKEEBDYHRVOD-UHFFFAOYSA-N | (1-acetyloxy-2-carboxyethyl)-trimethylazanium chloride | 5,702,196 | CC(=O)OC(CC(=O)O)[N+](C)(C)C.[Cl-] | null | 225.076786 | -2.9395 | 63.6 | true | false | false |
CC(=O)OCC[N+](C)(C)C.[Cl-] | ACETYLCHOLINE CHLORIDE | 1.1355 | 1.112 | 1.12375 | SCB-45653606 | JUGOREOARAHOCO-UHFFFAOYSA-M | acetylcholine chloride | 6,060 | CC(=O)OCC[N+](C)(C)C.[Cl-] | null | 181.086956 | -2.7403 | 26.3 | true | false | false |
CC(=O)N[C@@H](CS)C(=O)O | ACETYLCYSTEINE | 0.95102 | 1.0256 | 0.98831 | SCB-65119568 | PWKSKIMOESPYIA-BYPYZUCNSA-N | n-acetyl-l-cysteine | 12,035 | CC(=O)N[C@@H](CS)C(=O)O | null | 163.030314 | -0.4945 | 66.4 | true | false | false |
CC(=O)Oc1ccccc1C(=O)Nc1ccccc1 | ACETYLSALICYLANILIDE | 0.95925 | 0.99804 | 0.978645 | SCB-10256550 | LFQKSSGMPCWSPD-UHFFFAOYSA-N | acetic acid [2-[anilino(oxo)methyl]phenyl] ester | 3,364,609 | CC(=O)Oc1ccccc1C(=O)Nc1ccccc1 | O=C(Nc1ccccc1)c1ccccc1 | 255.089543 | 2.8642 | 55.4 | true | false | false |
CC(=O)NCCCCCC(=O)O | ACEXAMIC ACID | 1.0902 | 0.84661 | 0.968405 | SCB-93677041 | WDSCBUNMANHPFH-UHFFFAOYSA-N | 6-acetylaminocaproic acid | 2,005 | CC(=O)NCCCCCC(=O)O | null | 173.105193 | 0.7675 | 66.4 | true | false | false |
COc1cc(C)c(/C=C/C=C/C=C/C=C/C(=O)O)c(C)c1C | ACITRETIN | 1.1789 | 1.0831 | 1.131 | SCB-91504517 | CVIWFCMUUNYSFR-UHFFFAOYSA-N | 9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid | 53,742,120 | COc1cc(C)c(/C=C/C=C/C=C/C=C/C(=O)O)c(C)c1C | c1ccccc1 | 298.156895 | 4.38686 | 46.53 | true | false | false |
O=C(O)/C=C(\CC(=O)O)C(=O)O | ACONITIC ACID | 1.1605 | 0.95501 | 1.057755 | SCB-69927666 | GTZCVFVGUGFEME-UHFFFAOYSA-N | aconitic acid | 309 | O=C(O)/C=C(\CC(=O)O)C(=O)O | null | 174.016438 | -0.4433 | 111.9 | true | false | false |
CC(=O)Nc1ccc(CC(=O)O)cc1 | ACTARIT | 1.1926 | 0.94314 | 1.06787 | SCB-67036774 | MROJXXOCABQVEF-UHFFFAOYSA-N | actarit | 2,018 | CC(=O)Nc1ccc(CC(=O)O)cc1 | c1ccccc1 | 193.073893 | 1.2721 | 66.4 | true | false | false |
CCOc1ccc(S(=O)(=O)[O-])c2cccnc12.[Na+] | ACTINOQUINOL SODIUM | 0.95311 | 0.97555 | 0.96433 | SCB-80657953 | KGBPIIYKHSGTAJ-UHFFFAOYSA-M | actinoquinol sodium | 23,675,748 | CCOc1ccc(S(=O)(=O)[O-])c2cccnc12.[Na+] | c1ccc2ncccc2c1 | 275.022823 | -1.4584 | 79.32 | true | false | false |
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